6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile

C22H28FN5O — CID 176712356

IUPAC6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile
SMILESCCCc1ccc(N)c(C#N)c1Cc1nc(CC)nc(N2CC(F)C2)c1COC
InChIInChI=1S/C22H28FN5O/c1-4-6-14-7-8-19(25)17(10-24)16(14)9-20-18(13-29-3)22(27-21(5-2)26-20)28-11-15(23)12-28/h7-8,15H,4-6,9,11-13,25H2,1-3H3
InChIKeyVDQWTVSIQMQGIE-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.34
Rot. Bonds8

About 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile

6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile (PubChem CID 176712356) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile.

Molecular Properties

Compound Name6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile
PubChem CID176712356
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile
SMILESCCCc1ccc(N)c(C#N)c1Cc1nc(CC)nc(N2CC(F)C2)c1COC
InChIInChI=1S/C22H28FN5O/c1-4-6-14-7-8-19(25)17(10-24)16(14)9-20-18(13-29-3)22(27-21(5-2)26-20)28-11-15(23)12-28/h7-8,15H,4-6,9,11-13,25H2,1-3H3
InChIKeyVDQWTVSIQMQGIE-UHFFFAOYSA-N
XLogP3.34
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide
CID 176712435
6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile
CID 176712586
(15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile
CID 176712668
(14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile
CID 176712972
(7S)-2'-amino-4-(3-fluoropyrrolidin-1-yl)-2-methoxy-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 176712992
6-amino-2-[[6-[[1-(cyanomethyl)cyclopropyl]-methylamino]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile
CID 178025878
(7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 178025909
(7S)-2'-amino-4-[(3-fluorocyclobutyl)amino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 178025910
1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile
CID 176712372
18-Amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile
CID 176712425
(5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 176712633
2-[1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile
CID 177158226

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile?
The IUPAC name of 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile (CID 176712356) is 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile.
What is the SMILES notation for 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile?
The canonical SMILES for 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile is CCCc1ccc(N)c(C#N)c1Cc1nc(CC)nc(N2CC(F)C2)c1COC.
What is the InChIKey of 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile?
The InChIKey is VDQWTVSIQMQGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-4-6-14-7-8-19(25)17(10-24)16(14)9-20-18(13-29-3)22(27-21(5-2)26-20)28-11-15(23)12-28/h7-8,15H,4-6,9,11-13,25H2,1-3H3.
What are the key properties of 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile?
6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile has a molecular weight of 397.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-ethyl-6-(3-fluoroazetidin-1-yl)-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile is sourced from PubChem (CID 176712356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).